(2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide

C29H34N4O5 — CID 71503064

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide
SMILESCc1nn(C(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c(C2CC2)c1CCO
InChIInChI=1S/C29H34N4O5/c1-18-23(13-14-34)27(21-9-10-21)33(31-18)19(2)28(35)30-24(15-20-7-5-4-6-8-20)29(36)32(3)22-11-12-25-26(16-22)38-17-37-25/h4-8,11-12,16,19,21,24,34H,9-10,13-15,17H2,1-3H3,(H,30,35)/t19?,24-/m0/s1
InChIKeyNMDKBGNZEQUAKW-WIIYFNMSSA-N
MW518.61 g/mol
LogP3.28
Rot. Bonds10

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide (PubChem CID 71503064) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide
PubChem CID71503064
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide
SMILESCc1nn(C(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c(C2CC2)c1CCO
InChIInChI=1S/C29H34N4O5/c1-18-23(13-14-34)27(21-9-10-21)33(31-18)19(2)28(35)30-24(15-20-7-5-4-6-8-20)29(36)32(3)22-11-12-25-26(16-22)38-17-37-25/h4-8,11-12,16,19,21,24,34H,9-10,13-15,17H2,1-3H3,(H,30,35)/t19?,24-/m0/s1
InChIKeyNMDKBGNZEQUAKW-WIIYFNMSSA-N
XLogP3.28
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide (CID 71503064) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide is Cc1nn(C(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c(C2CC2)c1CCO.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is NMDKBGNZEQUAKW-WIIYFNMSSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-18-23(13-14-34)27(21-9-10-21)33(31-18)19(2)28(35)30-24(15-20-7-5-4-6-8-20)29(36)32(3)22-11-12-25-26(16-22)38-17-37-25/h4-8,11-12,16,19,21,24,34H,9-10,13-15,17H2,1-3H3,(H,30,35)/t19?,24-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 518.61 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[2-[5-cyclopropyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]propanoylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 71503064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).